(2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

C22H22ClFN4O4 — CID 166709169

IUPAC(2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCNC(=O)c1cc(C)c(-c2nc3cc(Cl)ccn3c2C[C@H]2CN(C(=O)O)CCO2)cc1F
InChIInChI=1S/C22H22ClFN4O4/c1-12-7-16(21(29)25-2)17(24)10-15(12)20-18(28-4-3-13(23)8-19(28)26-20)9-14-11-27(22(30)31)5-6-32-14/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,25,29)(H,30,31)/t14-/m0/s1
InChIKeyRKUMKWKQMVZMMH-AWEZNQCLSA-N
MW460.89 g/mol
LogP3.38
Rot. Bonds4

About (2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid

(2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (PubChem CID 166709169) has the molecular formula C22H22ClFN4O4 and a molecular weight of 460.89 g/mol. Its IUPAC name is (2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
PubChem CID166709169
Molecular FormulaC22H22ClFN4O4
Molecular Weight460.89 g/mol
Exact Mass460.13
IUPAC Name(2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
SMILESCNC(=O)c1cc(C)c(-c2nc3cc(Cl)ccn3c2C[C@H]2CN(C(=O)O)CCO2)cc1F
InChIInChI=1S/C22H22ClFN4O4/c1-12-7-16(21(29)25-2)17(24)10-15(12)20-18(28-4-3-13(23)8-19(28)26-20)9-14-11-27(22(30)31)5-6-32-14/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,25,29)(H,30,31)/t14-/m0/s1
InChIKeyRKUMKWKQMVZMMH-AWEZNQCLSA-N
XLogP3.38
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(4-amino-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769611
(2S)-2-[[7-methyl-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166709166
4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-chloroimidazo[1,2-a]pyridin-2-yl]-N,3-dimethylbenzamide;4-[3-[[(2R)-4-acetylmorpholin-2-yl]methyl]-7-chloroimidazo[1,2-a]pyridin-2-yl]-N,3-dimethylbenzamide;4-[3-[[(2S)-4-acetylmorpholin-2-yl]methyl]-7-methylimidazo[1,2-a]pyridin-2-yl]-2,5-difluoro-N-methylbenzamide;4-[7-chloro-3-[[(2S)-4-propanoylmorpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-2-fluoro-N,5-dimethylbenzamide;methyl (2S)-2-[[2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 160609533
methyl (2S)-2-[[7-chloro-2-[2,3,6-trifluoro-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylate
CID 162375002
4-[7-chloro-3-[[(2S)-4-(2-methoxyacetyl)morpholin-2-yl]methyl]imidazo[1,2-a]pyridin-2-yl]-3-fluoro-N-methylbenzamide
CID 156827612
2-[[7-chloro-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166709104
(2S)-2-[[2-(4-bromo-2-chloro-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175046957
(2S)-2-[[2-[2-chloro-4-(methylcarbamoyl)phenyl]-7-(difluoromethyl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166709177
2-[[2-[2,6-difluoro-4-(methylcarbamoyloxy)phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175039705
(2S)-2-[[2-(2-chloro-4-chlorosulfonyl-5-fluorophenyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769612
(2S)-2-[[2-(4-benzylsulfanyl-2,6-difluorophenyl)-7-chloroimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 175195818
(2S)-2-[[2-[2,6-difluoro-4-[1-(methylamino)cyclopropyl]phenyl]-7-methylimidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid
CID 166769586

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The IUPAC name of (2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid (CID 166709169) is (2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is CNC(=O)c1cc(C)c(-c2nc3cc(Cl)ccn3c2C[C@H]2CN(C(=O)O)CCO2)cc1F.
What is the InChIKey of (2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
The InChIKey is RKUMKWKQMVZMMH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22ClFN4O4/c1-12-7-16(21(29)25-2)17(24)10-15(12)20-18(28-4-3-13(23)8-19(28)26-20)9-14-11-27(22(30)31)5-6-32-14/h3-4,7-8,10,14H,5-6,9,11H2,1-2H3,(H,25,29)(H,30,31)/t14-/m0/s1.
What are the key properties of (2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid?
(2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid has a molecular weight of 460.89 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-chloro-2-[5-fluoro-2-methyl-4-(methylcarbamoyl)phenyl]imidazo[1,2-a]pyridin-3-yl]methyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 166709169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).